Abstract
The molecular modeling, geometry optimization and characterization of bimetallic complexes derived from 4, 8-dimethyl-2, 6-diphenyl-1, 5-dihydro-s-indacene has been performed using semi empirical method. The three bimetallic complexes containing transition metals Fe, Ni and Fe-Ni were investigated. Namely, (Cp*Fe)2Ic', (Cp*Ni)2Ic', (Cp*Fe)Ic'(Cp*Ni). (Where Cp*=Pentamethyl-ƞ5-cyclopentadienyl, Ic'=2, 6 diphenyl-4, 8-dimethyl-s- Indacene.) In these study geometrical parameters, vibrational frequencies, dipole moment and total energies were calculated by PM6, parametric method. The theoretical electronic (UV-Vis) spectrum calculated using TD-SCF (RPM6) in gas phase. The frontier orbital analyses measure the values of HOMO, LUMO energies and their energy gap. The calculated HOMO-LUMO energy gap show that charge transfer occurs within the molecule.
Highlights
Organometallic transition bimetallic complexes are of great interest, due to their fascinating structural and bonding variations and due to their potential applicability as catalytic and stoichiometric reagents
We have undertaken a detailed study of Structural and spectroscopic analysis of these bimetallic complexes derived from partially methylated s-indacene [2]-[8], here in we report the band gap, electrostatic potential and spectroscopic properties of the above stated bimetallic complexes
Molecular electrostatic potential (ESP) is the most useful electrostatic property to Study the relation between structure and activity in a wide variety of chemical systems in both Electrophilic and Nucleophilic reactions
Summary
Organometallic transition bimetallic complexes are of great interest, due to their fascinating structural and bonding variations and due to their potential applicability as catalytic and stoichiometric reagents. S-Indacene ligand is capable of bridging two or more metal centers using organometallic bonds, especially with fused aromatics [1], have shown considerable interest owing to their ability to couple the redox activity of various metal centers. These ligands may connect two or more organometallic centers, which may have different oxidation states and allow interaction between them. We have undertaken a detailed study of Structural and spectroscopic analysis of these bimetallic complexes derived from partially methylated s-indacene [2]-[8], here in we report the band gap, electrostatic potential and spectroscopic properties of the above stated bimetallic complexes
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